Quantum chemical modeling of homogeneous and enzymatic catalysis

Project funded by Swedish Research Council (Project grant), grant 2009-00371_VR. Participating organisations named by the source: Stockholm University. Funded amount: SEK 6,957,000, as stated by the source. Runs 2010-03-01 to 2016-02-28. Keywords: Naturvetenskap, Natural Sciences, Kemi, Chemical Sciences, Fysikalisk kemi, Physical Chemistry. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2025-12-05); national funding data, not CORDIS. Abstract given by the source: Quantum chemical methods have recently reached the level of efficiency and accuracy that makes them an indispensable tool in the study of enzymatic and organic/organometallic reaction mechanisms. Probably the most important factor behind this is the development of the density functional theory (DFT) approach, which in the last decade has improved to become a quantitatively highly accurate method. Of course, the nearly exponential development in computer power also has a major impact on the field. The aim of this project is to apply high-accuracy DFT methods to model catalytic processes of enzymes and organic/organometallic complexes. DFT-calculated energetics can often be enough to rule out or substantiate a suggested mechanism. Models of the active sites of the enzymes and the catalysts will be developed and characterized in terms of their geometries, spin, oxidation, and protonation states. Full potential energy surfaces will be calculated and compared for several catalytic pathways. This research program will produce large quantities of structural, electronic, and mechanistic information, which will have fundamental explanatory and predictive powers for both the theoretical and experimental communities. Deep understanding of the catalytic mechanisms will help developing better drugs and also better catalysts for industrial processes.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Swedish Research Council. Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project "Quantum chemical modeling of homogeneous and enzymatic catalysis" was funded by the Swedish Research Council with a grant of SEK 6,957,000, running from March 1, 2010, to February 28, 2016, involving Stockholm University. Suggested technology pillar: simulation. Generated by AI from the public source text; it may contain errors and the original source is authoritative.